N-[2-(carbamimidamidooxy)ethyl]-2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)acetamide

• ChemBase编号: 5306
• 分子式: C19H20F3N7O2
• 平均质量: 435.4030096
• 单一同位素质量: 435.16305758
• SMILES: C(=N)(N)NOCCNC(=O)Cc1c(ccc(c1F)NCC(F)(F)c1ccccn1)C#N
• Canonical SMILES: N#Cc1ccc(c(c1CC(=O)NCCONC(=N)N)F)NCC(c1ccccn1)(F)F
• InChI: InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)
• InChIKey: STHCHQXQLDMISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(carbamimidamidooxy)ethyl]-2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)acetamide
• IUPAC传统名: N-[2-(carbamimidamidooxy)ethyl]-2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)acetamide
• 别名: N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide

登记号

• PubChem SID: 99444136; 160968735
• PubChem CID: 9867609

理论计算性质

JChem

• Acid pKa: 11.280834
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): -1.2873644
• LogD (pH = 7.4): -1.0246024
• Log P: 0.9360455
• 摩尔折射率: 127.5975 cm^3
• 极化性: 39.123463 Å^3
• 极化表面积: 148.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.72
• LOG S: -3.97
• 溶解度: 4.70e-02 g/l

详细说明

DrugBank - DB07665

Drug information: experimental